2-(3-acetylpyridin-1-ium-1-yl)acetamide bromide

C9H11BrN2O2 — CID 23007435

IUPAC2-(3-acetylpyridin-1-ium-1-yl)acetamide bromide
SMILESCC(=O)c1ccc[n+](CC(N)=O)c1.[Br-]
InChIInChI=1S/C9H10N2O2.BrH/c1-7(12)8-3-2-4-11(5-8)6-9(10)13;/h2-5H,6H2,1H3,(H-,10,13);1H
InChIKeyWUHGVJIZSBKTSK-UHFFFAOYSA-N
MW259.10 g/mol
LogP-3.33
Rot. Bonds3

About 2-(3-acetylpyridin-1-ium-1-yl)acetamide bromide

2-(3-acetylpyridin-1-ium-1-yl)acetamide bromide (PubChem CID 23007435) has the molecular formula C9H11BrN2O2 and a molecular weight of 259.10 g/mol. Its IUPAC name is 2-(3-acetylpyridin-1-ium-1-yl)acetamide bromide.

Molecular Properties

Compound Name2-(3-acetylpyridin-1-ium-1-yl)acetamide bromide
PubChem CID23007435
Molecular FormulaC9H11BrN2O2
Molecular Weight259.10 g/mol
Exact Mass258.00
IUPAC Name2-(3-acetylpyridin-1-ium-1-yl)acetamide bromide
SMILESCC(=O)c1ccc[n+](CC(N)=O)c1.[Br-]
InChIInChI=1S/C9H10N2O2.BrH/c1-7(12)8-3-2-4-11(5-8)6-9(10)13;/h2-5H,6H2,1H3,(H-,10,13);1H
InChIKeyWUHGVJIZSBKTSK-UHFFFAOYSA-N
XLogP-3.33
TPSA64.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.10
LogP ≤ 5-3.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxamide bromide
CID 139196332
ethyl 2-(3-acetylpyridin-1-ium-1-yl)acetate bromide
CID 13320806
1-(3-acetylpyridin-1-ium-1-yl)-3,3-dimethylbutan-2-one bromide
CID 56951921
ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate;hydroiodide
CID 126957622
2-(3-acetylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone
CID 3694919
2-(3-acetylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide
CID 23007438
2-(3-acetylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone;hydrobromide
CID 126958713
N-(3-acetylphenyl)-2-(3-acetylpyridin-1-ium-1-yl)acetamide
CID 8831132
bis(ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate) ditetrafluoroborate
CID 139195770
1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 4038589
N-(2-amino-2-oxoethyl)-1-(2-oxopropyl)pyridin-1-ium-3-carboxamide
CID 59223376
1-(2-amino-2-oxoethyl)-N-phenylpyridin-1-ium-3-carboxamide;hydrochloride
CID 126959733

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylpyridin-1-ium-1-yl)acetamide bromide?
The IUPAC name of 2-(3-acetylpyridin-1-ium-1-yl)acetamide bromide (CID 23007435) is 2-(3-acetylpyridin-1-ium-1-yl)acetamide bromide.
What is the SMILES notation for 2-(3-acetylpyridin-1-ium-1-yl)acetamide bromide?
The canonical SMILES for 2-(3-acetylpyridin-1-ium-1-yl)acetamide bromide is CC(=O)c1ccc[n+](CC(N)=O)c1.[Br-].
What is the InChIKey of 2-(3-acetylpyridin-1-ium-1-yl)acetamide bromide?
The InChIKey is WUHGVJIZSBKTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2.BrH/c1-7(12)8-3-2-4-11(5-8)6-9(10)13;/h2-5H,6H2,1H3,(H-,10,13);1H.
What are the key properties of 2-(3-acetylpyridin-1-ium-1-yl)acetamide bromide?
2-(3-acetylpyridin-1-ium-1-yl)acetamide bromide has a molecular weight of 259.10 g/mol, XLogP of -3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylpyridin-1-ium-1-yl)acetamide bromide is sourced from PubChem (CID 23007435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).